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1) For Complex 1, the esd of the c cell parameter is given as (0)!
Ϊʲôthe esd of the c cell parameter»áÊÇ£¨0£©£¿ÎªÊ²Ã´£¿
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2) In complex 2, it is apparent from the CIF that some disorder of N3/C3 has been modelled; however, this has been done incorrectly leading to a non integer formula (C80.58 H68 Cl6 Cu2 N5.42 O8 P4). This should be corrected in the refinement and a revised CIF submitted to CCDC. The disorder and its treatment should be briefly mentioned in the experimental.
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ÎÒ×ʼÊDzÉÓÃN3+C3µÄ×ܵÄÕ¼ÓÐÂÊΪ1£¬ÏÖÔÚÎÒ¸ÄΪN3Ϊ0.5£¬C3ҲΪ0.5£¬chemical formula(C81 H68 Cl6 Cu2 N5 O8 P4)Ó¦¸ÃûÓÐÎÊÌâÁË¡£µ«Ó¦¸ÃÈçºÎ»Ø´ðÕâ¸öÎÊÌ⣬ÒÔ¼°ÈçºÎÔÚthe experimental ½øÐÐÃèÊö¡£Ð»Ð»¡£

3) A small point - but, the absorption correction stated in the manuscript is SADABS, the reference given in the CIF is for SORTAV - which one is correct.
Õâ¸öÎÊÌâÓ¦¸ÃÈçºÎÐ޸ĺʹ𸴣¿
ÎÒÏÖÔÚ½«the reference given in the CIF is for SORTAV changing into SADABS, ²»ÖªµÀÊÇ·ñ¿ÉÐС£Ð»Ð»£¡µ«Ó¦¸ÃÈçºÎ»Ø´ð¡£

[ Last edited by cjlcjl8592 on 2011-2-9 at 10:54 ]
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Originally posted by cjlcjl8592 at 2011-02-09 12:22:45:



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CELL 0.71073   9.3730  11.9931  13.4768  72.546  76.044  81.717
ZERR    8.00   0.0003   0.0005   0.0000   0.009   0.009   0.009
LATT  1
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Originally posted by 454106649 at 2011-02-09 11:12:51:
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TITL shelxl in P-1   
CELL 0.71073   9.3730  11.9931  13.4768  72.546  76.044  81.717
ZERR    8.00   0.0003   0.0005   0.0000   0.009   0.009   0.009
LATT  1
SFAC C H N O P CL CU I
UNIT 8 8 8 8 8 8 8 8
TREF
HKLF 4
END

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FILEID  Cell Parameters from crystalclear
SITEID
TITLE   Cell Parameters
CHEM  ?
CELL      9.3730   11.9931   13.4768   72.5458   76.0444   81.7171   1398.319
CELLSD     .0003     .0005     .0000     .0089     .0088     .0087

ԭʼµÄcrystalclear.cifÎļþ²¿·ÖÊý¾ÝÈçÏ£º
#-----------------------------------------------------------
_cell_length_a                           9.3730(3)
_cell_length_b                           11.9931(5)
_cell_length_c                           13.4768(0)
_cell_angle_alpha                        72.5458(89)
_cell_angle_beta                         76.0444(88)
_cell_angle_gamma                        81.7171(87)
_cell_volume                             1398.3192(0)
_cell_formula_units_Z                   2
_cell_measurement_temperature           293.1500
_cell_measurement_reflns_used           2729
_cell_measurement_theta_min             2.0529
_cell_measurement_theta_max             27.4642
_symmetry_space_group_name_H-M          'P1'
#-----------------------------------------------------------

[ Last edited by cjlcjl8592 on 2011-2-9 at 12:31 ]
6Â¥2011-02-09 12:22:45
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